HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 11.323 | 10.911 | 7.753 | 90.00 | 90.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.290 | 10.622 | 7.956 | 90.00 | 92.18 | 90.00 | -602.229 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 11.048 | 10.825 | 7.608 | 90.00 | 90.00 | 90.00 | -83875.617 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 11.331 | 10.925 | 7.755 | 90.00 | 90.45 | 90.00 | -602.288 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.591 | 10.633 | 7.916 | 90.00 | 96.98 | 90.00 | -602.147 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.169 | 10.745 | 7.515 | 90.00 | 92.95 | 90.00 | -83875.605 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.560 | 10.906 | 7.851 | 90.00 | 95.97 | 90.00 | -602.081 eV | 1.08% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.